Compound Detail
CHEMBL2311890
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COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2Br)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL2311890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCXBZMQZXKZSPX-OEAKJJBVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.4
MW (Da)
5.00
ALogP
7
HBA
2
HBD
122.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... | 23306052 |
| Human immunodeficiency virus 1 | IC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 23306052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23306052 | 10.1016/j.bmc.2012.12.012 | Human immunodeficiency virus type 1 integrase | 2 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | HCT-116 | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Human immunodeficiency virus 1 | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine